(2R,3R,4S,5R)-5-(4-amino-5-(5-methylfuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-((2-(methylamino)quinolin-7-yloxy)methyl)tetrahydrofuran-3-ol

ID: ALA4872977

PubChem CID: 156326954

Max Phase: Preclinical

Molecular Formula: C26H25FN6O4

Molecular Weight: 504.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccc(C)o5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1

Standard InChI:  InChI=1S/C26H25FN6O4/c1-13-3-7-18(36-13)16-10-33(25-21(16)24(28)30-12-31-25)26-22(27)23(34)19(37-26)11-35-15-6-4-14-5-8-20(29-2)32-17(14)9-15/h3-10,12,19,22-23,26,34H,11H2,1-2H3,(H,29,32)(H2,28,30,31)/t19-,22+,23-,26-/m1/s1

Standard InChI Key:  NXBVBKOWYLKALW-XQZLXVFMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872977

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 504.52

Molecular Weight (Monoisotopic): 504.1921

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 133.48

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.71

CX Basic pKa: 7.18

CX LogP: 3.08

CX LogD: 3.02

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.30

References

1. Sabnis RW..  (2021)  Novel METTL3 Modulators for Treating Acute Myeloid Leukemia (AML).,  12  (7.0): [PMID:34267869] [10.1021/acsmedchemlett.1c00280]

2.  (2021)  Mettl3 modulators, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data